Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

Highly active and low-cost catalysts for electrochemical reactions such as the hydrogen evolution reaction (HER) are crucial for the development of efficient energy conversion and storage technologies. Theoretical simulations have been instrumental in revealing the correlations between the electronic structure of materials and their catalytic activity, and guide the prediction and development of improved catalysts. However, difficulties in accurately engineering the desired atomic sites lead to challenges in making direct comparisons between experimental and theoretical results. In MoS2, the Mo-edge has been demonstrated to be active for HER whereas the S-edge is inert. Using a computational descriptor-based…